benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C27H29NO5 — CID 10623302

IUPACbenzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C27H29NO5/c29-17-24-26(32-19-22-12-6-2-7-13-22)25(31-18-21-10-4-1-5-11-21)16-28(24)27(30)33-20-23-14-8-3-9-15-23/h1-15,24-26,29H,16-20H2/t24-,25-,26-/m0/s1
InChIKeyRJPMQDZJCYGYPM-GSDHBNRESA-N
MW447.53 g/mol
LogP4.17
Rot. Bonds9

About benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 10623302) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID10623302
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Namebenzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C27H29NO5/c29-17-24-26(32-19-22-12-6-2-7-13-22)25(31-18-21-10-4-1-5-11-21)16-28(24)27(30)33-20-23-14-8-3-9-15-23/h1-15,24-26,29H,16-20H2/t24-,25-,26-/m0/s1
InChIKeyRJPMQDZJCYGYPM-GSDHBNRESA-N
XLogP4.17
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 10623302) is benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is RJPMQDZJCYGYPM-GSDHBNRESA-N. The full InChI is InChI=1S/C27H29NO5/c29-17-24-26(32-19-22-12-6-2-7-13-22)25(31-18-21-10-4-1-5-11-21)16-28(24)27(30)33-20-23-14-8-3-9-15-23/h1-15,24-26,29H,16-20H2/t24-,25-,26-/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10623302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).